5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C16H20N2O3S — CID 1229412

IUPAC5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/SC(=Cc2cccc(OC)c2OC(C)C)C(=O)N1C
InChIInChI=1S/C16H20N2O3S/c1-10(2)21-14-11(7-6-8-12(14)20-5)9-13-15(19)18(4)16(17-3)22-13/h6-10H,1-5H3/b13-9?,17-16+
InChIKeyNRCVZKKFXOHMEU-FOPCNQBKSA-N
MW320.41 g/mol
LogP3.01
Rot. Bonds4

About 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 1229412) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID1229412
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/SC(=Cc2cccc(OC)c2OC(C)C)C(=O)N1C
InChIInChI=1S/C16H20N2O3S/c1-10(2)21-14-11(7-6-8-12(14)20-5)9-13-15(19)18(4)16(17-3)22-13/h6-10H,1-5H3/b13-9?,17-16+
InChIKeyNRCVZKKFXOHMEU-FOPCNQBKSA-N
XLogP3.01
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate
CID 7343382
methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126107868
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126024587
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 126019945
(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139717
(5E)-2-(4-chlorophenyl)imino-5-[(3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486588
(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051116
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484
(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126248247
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 5290412
(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844194

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 1229412) is 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1/SC(=Cc2cccc(OC)c2OC(C)C)C(=O)N1C.
What is the InChIKey of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is NRCVZKKFXOHMEU-FOPCNQBKSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(2)21-14-11(7-6-8-12(14)20-5)9-13-15(19)18(4)16(17-3)22-13/h6-10H,1-5H3/b13-9?,17-16+.
What are the key properties of 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).